Vibrational Frequencies calculated at SVWN/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3416 |
3380 |
25.11 |
|
|
|
2 |
A' |
3102 |
3070 |
18.64 |
|
|
|
3 |
A' |
2150 |
2127 |
348.29 |
|
|
|
4 |
A' |
1365 |
1351 |
8.56 |
|
|
|
5 |
A' |
1151 |
1139 |
21.59 |
|
|
|
6 |
A' |
959 |
949 |
213.14 |
|
|
|
7 |
A' |
656 |
650 |
109.68 |
|
|
|
8 |
A' |
485 |
480 |
27.00 |
|
|
|
9 |
A" |
3191 |
3157 |
5.83 |
|
|
|
10 |
A" |
942 |
932 |
2.73 |
|
|
|
11 |
A" |
865 |
856 |
58.07 |
|
|
|
12 |
A" |
414 |
409 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9347.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9250.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.324 |
|
|
|
2 |
C |
0.142 |
|
|
|
3 |
N |
-0.398 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.507 |
-0.111 |
0.000 |
1.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.865 |
2.702 |
0.000 |
y |
2.702 |
-15.397 |
0.000 |
z |
0.000 |
0.000 |
-17.134 |
|
Traceless |
| x | y | z |
x |
-3.599 |
2.702 |
0.000 |
y |
2.702 |
3.102 |
0.000 |
z |
0.000 |
0.000 |
0.497 |
|
Polar |
3z2-r2 | 0.994 |
x2-y2 | -4.468 |
xy | 2.702 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.521 |
-0.260 |
0.000 |
y |
-0.260 |
7.473 |
0.000 |
z |
0.000 |
0.000 |
2.738 |
<r2> (average value of r
2) Å
2
<r2> |
43.808 |
(<r2>)1/2 |
6.619 |